2017/02/17 by Haidi Wang, Wang, Haidi, Xingxing Li +7 · 1 citation
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Graphene research and applications #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1702.05207
openalex publication_date 2017/02/17 · openalex created_date 2017/03/03 · openalex updated_date 2026/07/28
Based on variable components global optimization algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP5) monolayer, which has a lower formation energy than that of the commonly believed graphitic phase (g-BP). BP5 monolayer is a multiferroic material with coupled ferroelasticity and ferroelectricity. The predicted reversible strain is up to 41.41%, which is the largest among all reported ferroelastic materials. Due to the non-centrosymmetric structure and electronegativity differences between boron and phosphorus atoms, an in-plane spontaneous polarization of 326.0 pC/m occurs in BP5. Moreover, the recently hunted negative Poisson's ratio property, is also observed in BP5. As an indirect semiconductor with a band gap of 1.34 eV, BP5 displays outstanding optical and electronic properties, for instance strongly anisotropic visible-light absorption and high carrier mobility. The rich and extraordinary properties of BP5 make it a potential nanomaterial for designing electromechanical or optoelectronic devices, such as nonvolatile memory with conveniently readable/writeable capability. Finally, we demonstrate that AlN (010) surface could be a suitable substrate for epitaxy growth of BP5 monolayer.